2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene

C14H12BrClO — CID 105405984

IUPAC2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene
SMILESCc1ccc(CCl)cc1Oc1ccc(Br)cc1
InChIInChI=1S/C14H12BrClO/c1-10-2-3-11(9-16)8-14(10)17-13-6-4-12(15)5-7-13/h2-8H,9H2,1H3
InChIKeyZTJFRHKCONDEEC-UHFFFAOYSA-N
MW311.61 g/mol
LogP5.29
Rot. Bonds3

About 2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene

2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene (PubChem CID 105405984) has the molecular formula C14H12BrClO and a molecular weight of 311.61 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene.

Molecular Properties

Compound Name2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene
PubChem CID105405984
Molecular FormulaC14H12BrClO
Molecular Weight311.61 g/mol
Exact Mass309.98
IUPAC Name2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene
SMILESCc1ccc(CCl)cc1Oc1ccc(Br)cc1
InChIInChI=1S/C14H12BrClO/c1-10-2-3-11(9-16)8-14(10)17-13-6-4-12(15)5-7-13/h2-8H,9H2,1H3
InChIKeyZTJFRHKCONDEEC-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.61
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene
CID 63565881
[3-(4-bromophenoxy)-4-methylphenyl]methanamine
CID 105406673
N-[[3-(4-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406672
3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659195
4-[5-(chloromethyl)-2-methylphenoxy]-1-methylpyrazole
CID 105406127
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
2,4-dibromo-1-[4-(chloromethyl)-2-methylphenoxy]benzene
CID 64720664
4-(4-bromophenoxy)-1,2-dimethylbenzene
CID 169336658
[3-(4-tert-butylphenoxy)-4-methylphenyl]methanamine
CID 105406659
2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
CID 114063708
[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]methanamine
CID 105407437
2-[4-(chloromethyl)phenoxy]-1,3,5-trimethylbenzene
CID 82090358

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene?
The IUPAC name of 2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene (CID 105405984) is 2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene.
What is the SMILES notation for 2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene?
The canonical SMILES for 2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene is Cc1ccc(CCl)cc1Oc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene?
The InChIKey is ZTJFRHKCONDEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO/c1-10-2-3-11(9-16)8-14(10)17-13-6-4-12(15)5-7-13/h2-8H,9H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene?
2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene has a molecular weight of 311.61 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene is sourced from PubChem (CID 105405984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).